Total X-ray scattering intensity σee(q) is very sensitive to electron correlation effects. In this study σee(q) of N2, CO, and N2O have been computed by the coupled cluster singles and doubles (CCSD) method and compared with configuration interaction singles and doubles (CISD) calculations as well as experimental observations. σee(q) curves by CCSD calculations are rather close to those by CISD, but although small, there still exist some discrepancies between calculated and observed values.
ASJC Scopus subject areas
- 化学 (全般)